GENERAL INFO

Title: 000073841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -756.600117397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 0.4119 0.0622 0.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6754 -124.4861 -103.6162 -0.0433 -0.1016 4.5777

JOB |

Energies

Energy Value Units
SCF Done: -756.600125582 Eh
Zero-point correction 0.210697 Eh
Thermal correction to Energy 0.227326 Eh
Thermal correction to Enthalpy 0.228270 Eh
Thermal correction to Gibbs Free Energy 0.163858 Eh
Sum of electronic and zero-point Energies -756.389428 Eh
Sum of electronic and thermal Energies -756.372800 Eh
Sum of electronic and thermal Enthalpies -756.371855 Eh
Sum of electronic and thermal Free Energies -756.436268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 0.4150 -0.0347 0.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6749 -123.7703 -104.3137 0.0314 -0.1087 -5.9318

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